Receptor
PDB id Resolution Class Description Source Keywords
3KFG 1.43 Å NON-ENZYME: OTHER MAJOR MOUSE URINARY PROTEIN IV COMPLEXED WITH 2-HEPTANONE MUS MUSCULUS PHEROMONE MAJOR URINARY PROTEIN LIPOCALIN BETA BARREL DIBOND PHEROMONE-BINDING SECRETED TRANSPORT TRANSPORT PRO
Ref.: HIGH RESOLUTION X-RAY STRUCTURES OF MOUSE MAJOR URI PROTEIN NASAL ISOFORM IN COMPLEX WITH PHEROMONES. PROTEIN SCI. V. 19 1469 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2EH A:301;
Valid;
none;
submit data
130.228 C8 H18 O CCCC[...
CL A:201;
A:202;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
HTX A:302;
Valid;
none;
submit data
114.185 C7 H14 O CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KFF 0.96 Å NON-ENZYME: OTHER MAJOR MOUSE URINARY PROTEIN IV COMPLEXED WITH 2-SEC-BUTYL-4, DIHYDROTHIAZOLE MUS MUSCULUS PHEROMONE MAJOR URINARY PROTEIN LIPOCALIN BETA BARREL DIBOND PHEROMONE-BINDING SECRETED TRANSPORT TRANSPORT PRO
Ref.: HIGH RESOLUTION X-RAY STRUCTURES OF MOUSE MAJOR URI PROTEIN NASAL ISOFORM IN COMPLEX WITH PHEROMONES. PROTEIN SCI. V. 19 1469 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3KFG - HTX C7 H14 O CCCCCC(=O)....
2 3KFI - 25R C6 H8 N2 Cc1cnc(cn1....
3 3KFF - XBT C7 H13 N S CC[C@@H](C....
4 3KFH - 2EH C8 H18 O CCCC[C@H](....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 1ZNH - OC9 C8 H18 O CCCCCCCCO
2 1JV4 - TZL C7 H11 N S CC[C@@H](C....
3 1ZNE - HE2 C6 H14 O CCCCCCO
4 1ZNL - DE1 C10 H22 O CCCCCCCCCC....
5 2DM5 Kd = 1011.8 uM ODI C8 H18 O2 C(CCCCO)CC....
6 1QY1 Kd = 0.3 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
7 1ZND - PE9 C5 H12 O CCCCCO
8 1ZNG - HE4 C7 H16 O CCCCCCCO
9 1QY2 Kd = 1.8 uM IPZ C8 H12 N2 O CC(C)c1c(n....
10 2NND Kd = 0.87 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
11 1MUP - TZL C7 H11 N S CC[C@@H](C....
12 1YP6 Kd = 0.47 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
13 3KFG - HTX C7 H14 O CCCCCC(=O)....
14 3KFI - 25R C6 H8 N2 Cc1cnc(cn1....
15 3KFF - XBT C7 H13 N S CC[C@@H](C....
16 3KFH - 2EH C8 H18 O CCCC[C@H](....
17 1I06 - TZL C7 H11 N S CC[C@@H](C....
18 1I05 - LTL C8 H16 O2 CCC(=O)CCC....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 1PBO - SES C10 H18 N2 Se CCCCc1c([s....
2 1G85 Kd = 3.3 uM 3OL C8 H16 O CCCCC[C@H]....
3 1GT4 Kd = 0.3 uM UNA C11 H22 O CCCCCCCCCC....
4 1GT1 Kd = 1.2 uM 3OM C8 H16 O CCCCC[C@@H....
5 2HLV - LIK C12 H20 O2 CCCCC(=C)C....
6 1GT3 Kd = 1.2 uM 3OM C8 H16 O CCCCC[C@@H....
7 1GT5 Kd = 0.8 uM BZQ C13 H10 O c1ccc(cc1)....
8 1HN2 Kd = 3.3 uM 3OL C8 H16 O CCCCC[C@H]....
9 1JV4 - TZL C7 H11 N S CC[C@@H](C....
10 1ZNE - HE2 C6 H14 O CCCCCCO
11 1ZNL - DE1 C10 H22 O CCCCCCCCCC....
12 2DM5 Kd = 1011.8 uM ODI C8 H18 O2 C(CCCCO)CC....
13 1QY1 Kd = 0.3 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
14 1ZND - PE9 C5 H12 O CCCCCO
15 1ZNG - HE4 C7 H16 O CCCCCCCO
16 1QY2 Kd = 1.8 uM IPZ C8 H12 N2 O CC(C)c1c(n....
17 2NND Kd = 0.87 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
18 1MUP - TZL C7 H11 N S CC[C@@H](C....
19 1YP6 Kd = 0.47 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
20 3KFG - HTX C7 H14 O CCCCCC(=O)....
21 3KFI - 25R C6 H8 N2 Cc1cnc(cn1....
22 3KFF - XBT C7 H13 N S CC[C@@H](C....
23 3KFH - 2EH C8 H18 O CCCC[C@H](....
24 1HQP - PRZ C9 H14 N2 O CC(C)Cc1c(....
25 1DZP ic50 = 3.6 uM BZQ C13 H10 O c1ccc(cc1)....
26 1E00 ic50 = 0.8 uM DHM C10 H20 O C[C@H](CCC....
27 1E06 ic50 = 2.5 uM IPB C10 H14 O Cc1ccc(c(c....
28 1DZJ ic50 = 1.3 uM SES C10 H18 N2 Se CCCCc1c([s....
29 1DZM ic50 = 3.9 uM BZM C14 H12 O2 c1ccc(cc1)....
30 1E02 ic50 = 0.7 uM UNA C11 H22 O CCCCCCCCCC....
31 1DZK Kd = 0.8 uM PRZ C9 H14 N2 O CC(C)Cc1c(....
32 1I05 - LTL C8 H16 O2 CCC(=O)CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2EH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2EH 1 1
Ligand no: 2; Ligand: HTX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HTX 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 2EH; Similar ligands found: 240
No: Ligand Similarity coefficient
1 GLY CYS 0.9594
2 GLY ALA 0.9312
3 SSB 0.9308
4 3MV 0.9297
5 ORN 0.9286
6 NLE 0.9223
7 TZE 0.9222
8 MET 0.9221
9 GLU 0.9220
10 268 0.9219
11 LYS 0.9203
12 2AL 0.9169
13 5XA 0.9169
14 ZZ3 0.9158
15 1SP 0.9156
16 AKG 0.9153
17 VPR 0.9148
18 MED 0.9145
19 PZI 0.9145
20 LT1 0.9145
21 BHH 0.9144
22 3OM 0.9142
23 OPE 0.9135
24 3OL 0.9128
25 OVV 0.9120
26 MRY 0.9105
27 BNF 0.9104
28 3HB 0.9103
29 ORO 0.9097
30 FP1 0.9086
31 SGL 0.9076
32 GLN 0.9075
33 DGL 0.9070
34 MLE 0.9067
35 MPJ 0.9060
36 EV0 0.9058
37 LEA 0.9057
38 ABU 0.9044
39 ONH 0.9038
40 CXF 0.9035
41 NWH 0.9033
42 7C3 0.9033
43 ONL 0.9026
44 PGA 0.9023
45 GLY GLY 0.9016
46 NMH 0.9015
47 FUM 0.9012
48 KMT 0.9012
49 069 0.9011
50 PEL 0.9010
51 2CO 0.9009
52 OEM 0.9005
53 PRA 0.9000
54 AX3 0.8999
55 A20 0.8999
56 2IT 0.8999
57 OKG 0.8997
58 MSE 0.8996
59 XRG 0.8989
60 ZGL 0.8987
61 BUB 0.8985
62 OGA 0.8985
63 NTU 0.8981
64 DAV 0.8981
65 261 0.8980
66 SIN 0.8980
67 4MV 0.8980
68 HCS 0.8979
69 AS3 0.8978
70 2HG 0.8978
71 K6V 0.8977
72 DGN 0.8974
73 GAB 0.8973
74 FAN 0.8969
75 53C 0.8968
76 9ON 0.8952
77 B2J 0.8945
78 LYN 0.8943
79 51F 0.8941
80 CEE 0.8940
81 DLY 0.8937
82 IXW 0.8937
83 LEU 0.8937
84 G2H 0.8934
85 HY1 0.8931
86 PEA 0.8931
87 4SD 0.8926
88 HSM 0.8926
89 S2G 0.8925
90 DCL 0.8919
91 NIG 0.8914
92 X1R 0.8914
93 ILE 0.8912
94 NVA 0.8906
95 AL0 0.8906
96 1GP 0.8896
97 23W 0.8894
98 FW5 0.8892
99 C2A 0.8891
100 2LP 0.8890
101 GGL 0.8888
102 DAL DAL 0.8886
103 B3M 0.8884
104 3AL 0.8884
105 D1X 0.8882
106 ASP 0.8882
107 1AL 0.8882
108 V55 0.8878
109 DPF 0.8876
110 MEQ 0.8876
111 HSE 0.8870
112 AJ3 0.8866
113 DPJ 0.8863
114 J9T 0.8860
115 XLS 0.8859
116 SR1 0.8855
117 3MB 0.8855
118 9J3 0.8854
119 258 0.8854
120 BSX 0.8853
121 NFQ 0.8853
122 JZ7 0.8852
123 PG0 0.8850
124 34D 0.8848
125 JZ4 0.8846
126 SC2 0.8846
127 JYD 0.8846
128 7N0 0.8842
129 PRY 0.8840
130 HL5 0.8839
131 A8C 0.8838
132 QDK 0.8836
133 263 0.8832
134 DOR 0.8832
135 271 0.8830
136 XYL 0.8829
137 DMO 0.8826
138 4CS 0.8823
139 NYL 0.8823
140 F12 0.8822
141 2PG 0.8820
142 DTU 0.8819
143 NLP 0.8814
144 G3H 0.8809
145 7BC 0.8809
146 8SZ 0.8807
147 2A7 0.8807
148 DTT 0.8806
149 II6 0.8801
150 HIS 0.8801
151 7WG 0.8798
152 6NA 0.8796
153 AOR 0.8782
154 2DR 0.8782
155 IHG 0.8781
156 PSE 0.8781
157 SSN 0.8777
158 5HY 0.8776
159 MLT 0.8775
160 C4L 0.8774
161 S76 0.8771
162 XBT 0.8771
163 DAS 0.8770
164 EUG 0.8770
165 3OC 0.8763
166 G3P 0.8760
167 ASN 0.8755
168 9YL 0.8754
169 8GL 0.8754
170 13P 0.8754
171 49F 0.8751
172 X1S 0.8750
173 VKC 0.8749
174 MD0 0.8748
175 QY9 0.8746
176 CYX 0.8746
177 SHF 0.8744
178 ALA ALA 0.8739
179 GP9 0.8738
180 PJL 0.8737
181 SD4 0.8735
182 3HP 0.8732
183 HGA 0.8732
184 LMR 0.8730
185 OW4 0.8730
186 AW5 0.8729
187 9X7 0.8728
188 F9P 0.8719
189 MPH 0.8717
190 MHO 0.8716
191 LER 0.8709
192 IOM 0.8706
193 XUL 0.8705
194 3AB 0.8703
195 OAA 0.8700
196 5FX 0.8700
197 HX2 0.8699
198 PRZ 0.8698
199 HYA 0.8696
200 CCB 0.8694
201 DTL 0.8691
202 RB5 0.8687
203 AN0 0.8682
204 CSS 0.8679
205 3PG 0.8679
206 LTL 0.8674
207 F0J 0.8672
208 P4B 0.8668
209 CDV 0.8667
210 I38 0.8666
211 CUW 0.8658
212 69O 0.8655
213 RSO 0.8645
214 DI6 0.8642
215 SHA 0.8628
216 TIH 0.8628
217 OHJ 0.8621
218 NF3 0.8620
219 264 0.8617
220 CDT 0.8617
221 4XR 0.8616
222 98J 0.8616
223 H95 0.8613
224 RBL 0.8605
225 N4B 0.8599
226 DIR 0.8597
227 NXA 0.8591
228 7MU 0.8583
229 SLZ 0.8580
230 LYL 0.8579
231 NLQ 0.8571
232 16D 0.8569
233 TRC 0.8566
234 CIT 0.8562
235 MEV 0.8562
236 NLG 0.8559
237 I4B 0.8555
238 M6W 0.8551
239 3PP 0.8544
240 SYM 0.8531
Ligand no: 2; Ligand: HTX; Similar ligands found: 300
No: Ligand Similarity coefficient
1 SHO 0.9945
2 6NA 0.9944
3 DAV 0.9698
4 VKC 0.9678
5 HPN 0.9646
6 SIN 0.9605
7 4MV 0.9586
8 SHV 0.9582
9 N6C 0.9567
10 GLU 0.9557
11 ORN 0.9545
12 ABU 0.9545
13 LEA 0.9533
14 5XA 0.9531
15 PG0 0.9520
16 MET 0.9512
17 AG2 0.9504
18 3OM 0.9495
19 FUM 0.9493
20 URP 0.9489
21 LEU 0.9485
22 GUA 0.9476
23 16D 0.9467
24 BUB 0.9455
25 A8C 0.9453
26 MAE 0.9447
27 SHF 0.9441
28 SSN 0.9435
29 HSE 0.9430
30 HCS 0.9422
31 MHN 0.9421
32 HE2 0.9404
33 ACA 0.9403
34 MED 0.9402
35 NTU 0.9400
36 9X7 0.9398
37 OEG 0.9397
38 LMR 0.9393
39 OCT 0.9392
40 HDA 0.9390
41 OKG 0.9389
42 0VT 0.9385
43 BP9 0.9384
44 4SD 0.9378
45 98J 0.9375
46 69O 0.9374
47 AKG 0.9372
48 HX2 0.9367
49 3SS 0.9361
50 NLE 0.9356
51 BHH 0.9349
52 O8Y 0.9347
53 YIV 0.9343
54 HP6 0.9342
55 1SP 0.9342
56 H95 0.9332
57 9X6 0.9317
58 GLN 0.9316
59 OAA 0.9314
60 DGL 0.9313
61 GLY GLY 0.9313
62 ASP 0.9308
63 NVA 0.9306
64 1SH 0.9300
65 3OL 0.9299
66 S2G 0.9298
67 MLT 0.9297
68 ONL 0.9287
69 HSM 0.9279
70 KQY 0.9278
71 MPJ 0.9261
72 CMS 0.9251
73 MSE 0.9243
74 PGA 0.9241
75 PE9 0.9241
76 DGN 0.9241
77 KMT 0.9238
78 650 0.9237
79 HE4 0.9231
80 4HA 0.9230
81 OPE 0.9228
82 URO 0.9226
83 1KA 0.9219
84 PEA 0.9212
85 MLI 0.9211
86 PUT 0.9211
87 49F 0.9206
88 DAS 0.9204
89 266 0.9201
90 R9M 0.9197
91 ASN 0.9190
92 NMG 0.9189
93 ILE 0.9189
94 9YL 0.9183
95 2HG 0.9180
96 DLY 0.9174
97 OGA 0.9169
98 13P 0.9167
99 LYS 0.9165
100 BHL 0.9160
101 ONH 0.9158
102 2CO 0.9155
103 IXW 0.9149
104 BXO 0.9146
105 XYL 0.9143
106 COI 0.9140
107 BHL BHL 0.9137
108 MRY 0.9126
109 FQI 0.9126
110 2KT 0.9125
111 UY7 0.9117
112 HYP 0.9115
113 IHG 0.9112
114 TEO 0.9109
115 CRN 0.9101
116 HYA 0.9099
117 XLS 0.9092
118 HY1 0.9092
119 G3P 0.9089
120 ZGL 0.9087
121 BNF 0.9087
122 SPA 0.9086
123 CXF 0.9078
124 2IT 0.9076
125 JYD 0.9073
126 7WG 0.9073
127 AL0 0.9065
128 40E 0.9060
129 FAN 0.9060
130 PAH 0.9059
131 TLA 0.9059
132 2RH 0.9056
133 FW5 0.9054
134 7BC 0.9053
135 IOM 0.9052
136 1GP 0.9050
137 HZP 0.9049
138 PG3 0.9045
139 EHM 0.9045
140 SEP 0.9044
141 S8V 0.9044
142 7C3 0.9044
143 9ON 0.9043
144 0L1 0.9039
145 CSS 0.9038
146 9J3 0.9035
147 ZBT 0.9034
148 TZL 0.9032
149 RB5 0.9031
150 PRA 0.9030
151 KMH 0.9029
152 OHG 0.9027
153 ITN 0.9024
154 XUL 0.9022
155 GPJ 0.9021
156 DPF 0.9021
157 8EW 0.9020
158 IZC 0.9019
159 K6V 0.9018
160 VAH 0.9018
161 GLY ALA 0.9016
162 GPF 0.9015
163 A20 0.9015
164 HL5 0.9014
165 ETX 0.9013
166 6JN 0.9011
167 CHH 0.9007
168 SSB 0.9007
169 FSG 0.9007
170 2RA 0.9006
171 4LR 0.9002
172 AMC 0.9002
173 SKJ 0.9001
174 XBT 0.9000
175 G3H 0.8999
176 MUC 0.8998
177 1SA 0.8992
178 IPU 0.8990
179 AT3 0.8985
180 DTU 0.8982
181 QDK 0.8982
182 CCD 0.8982
183 QY9 0.8981
184 GGL 0.8980
185 CCE 0.8980
186 MEV 0.8979
187 RTK 0.8979
188 SD4 0.8979
189 AML 0.8977
190 LNO 0.8976
191 X1S 0.8976
192 23W 0.8976
193 LTL 0.8975
194 THE 0.8975
195 GP9 0.8974
196 DGY 0.8963
197 RSO 0.8962
198 3S5 0.8960
199 MEQ 0.8959
200 PCA 0.8957
201 PAC 0.8949
202 PGH 0.8945
203 1DU 0.8939
204 HIS 0.8939
205 RBL 0.8936
206 JZ7 0.8936
207 NLP 0.8933
208 ACH 0.8931
209 IP8 0.8930
210 TZE 0.8930
211 DSN 0.8929
212 GOJ 0.8926
213 DTL 0.8924
214 3PP 0.8922
215 DZA 0.8918
216 NM3 0.8911
217 SGL 0.8910
218 268 0.8907
219 SRT 0.8898
220 3SL 0.8897
221 CYX 0.8896
222 PLU 0.8888
223 3HG 0.8885
224 MD0 0.8880
225 XAP 0.8877
226 7CL 0.8875
227 LLQ 0.8871
228 NXA 0.8870
229 DAL DAL 0.8868
230 NM2 0.8865
231 7OD 0.8862
232 TIU 0.8861
233 FOM 0.8858
234 ROR 0.8854
235 3YP 0.8848
236 AE3 0.8847
237 N4B 0.8845
238 LYN 0.8844
239 PEP 0.8842
240 LT1 0.8842
241 6XA 0.8842
242 P2D 0.8842
243 NSD 0.8841
244 3LR 0.8839
245 OCA 0.8839
246 SPV 0.8836
247 DYA 0.8810
248 5BR 0.8809
249 SME 0.8805
250 PO6 0.8804
251 129 0.8803
252 5FX 0.8800
253 LER 0.8792
254 B3M 0.8790
255 PPR 0.8784
256 MHO 0.8779
257 3PG 0.8779
258 MPH 0.8773
259 FK8 0.8768
260 MZW 0.8764
261 0V5 0.8760
262 R67 0.8752
263 RB0 0.8748
264 7A8 0.8747
265 DCL 0.8745
266 RNS 0.8742
267 GZ3 0.8739
268 ALA ALA 0.8735
269 HG3 0.8715
270 FOC 0.8714
271 5XB 0.8714
272 DIR 0.8708
273 I38 0.8707
274 NBN 0.8704
275 AHN 0.8702
276 9GB 0.8692
277 PC 0.8686
278 PEQ 0.8684
279 HPV 0.8684
280 UN1 0.8682
281 MAH 0.8667
282 OYA 0.8665
283 CUW 0.8662
284 152 0.8662
285 OSE 0.8661
286 OC9 0.8661
287 BHU 0.8653
288 ENW 0.8651
289 11C 0.8650
290 RNT 0.8643
291 LUQ 0.8621
292 SLZ 0.8615
293 NMH 0.8611
294 DHM 0.8609
295 HL4 0.8596
296 JZ5 0.8573
297 MZT 0.8556
298 SOL 0.8544
299 OOG 0.8540
300 K6H 0.8539
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KFF; Ligand: XBT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3kff.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3KFF; Ligand: ZBT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3kff.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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